methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C25H26FN5O3 — CID 155924468

IUPACmethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O3/c1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28)
InChIKeyQAIYSDALEJOJRY-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 155924468) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID155924468
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Namemethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O3/c1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28)
InChIKeyQAIYSDALEJOJRY-UHFFFAOYSA-N
XLogP3.91
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 155924468) is methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is QAIYSDALEJOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-34-25(33)30-14-12-17(13-15-30)22-19(11-8-16-6-9-18(26)10-7-16)23(32)31(29-22)24-27-20-4-2-3-5-21(20)28-24/h2-7,9-10,17,29H,8,11-15H2,1H3,(H,27,28).
What are the key properties of methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155924468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).